@MOLECULE 119026186 55 57 1 SMALL USER_CHARGES @ATOM 1 S1 -0.0323 -0.1436 -0.4500 S.3 1 noname -0.2278 2 O1 3.6402 3.2302 -1.1681 O.3 1 noname -0.2040 3 O2 4.3904 3.5025 0.9002 O.2 1 noname -0.2513 4 N1 3.6524 5.6415 -3.7542 N.3 1 noname -0.3009 5 C1 4.2305 0.8842 1.7180 C.3 1 noname -0.0250 6 C2 3.7743 -0.5452 2.1737 C.3 1 noname -0.0493 7 C3 5.7899 1.1089 1.8694 C.3 1 noname -0.0493 8 C4 3.6743 1.2704 0.2982 C.3 1 noname 0.0737 9 C5 4.8123 -1.3271 3.0019 C.3 1 noname -0.0530 10 C6 6.6251 -0.1291 1.5287 C.3 1 noname -0.0530 11 C7 6.2619 -1.3423 2.4190 C.3 1 noname -0.0533 12 C8 2.2084 0.9895 0.1045 C.2 1 noname -0.0164 13 C9 3.9703 2.7006 0.0408 C.2 1 noname 0.1443 14 C10 2.6508 5.2539 -4.8200 C.3 1 noname -0.0017 15 C11 4.8377 6.4412 -4.2157 C.3 1 noname -0.0017 16 C12 1.7349 6.4036 -5.2988 C.3 1 noname -0.0404 17 C13 4.6984 7.8460 -4.8944 C.3 1 noname -0.0404 18 C14 2.4607 7.2637 -6.3515 C.3 1 noname -0.0520 19 C15 3.4807 8.2724 -5.7836 C.3 1 noname -0.0520 20 C16 4.1225 4.4364 -3.0368 C.3 1 noname 0.0224 21 C17 3.7164 4.5823 -1.5964 C.3 1 noname 0.0691 22 C18 1.1795 1.8668 0.5133 C.2 1 noname -0.0206 23 C19 1.7173 -0.2074 -0.4849 C.2 1 noname 0.0164 24 C20 -0.1307 1.4369 0.2970 C.2 1 noname 0.0108 25 H1 3.7610 1.5655 2.4308 H 1 noname 0.0314 26 H2 6.0113 1.4242 2.8980 H 1 noname 0.0270 27 H3 6.2019 1.8710 1.2016 H 1 noname 0.0270 28 H4 2.8655 -0.4439 2.7762 H 1 noname 0.0270 29 H5 3.5113 -1.1745 1.3205 H 1 noname 0.0270 30 H6 4.2371 0.6679 -0.4302 H 1 noname 0.0462 31 H7 6.4772 -0.3732 0.4701 H 1 noname 0.0266 32 H8 7.6872 0.1217 1.6672 H 1 noname 0.0266 33 H9 4.4671 -2.3722 3.0812 H 1 noname 0.0266 34 H10 4.8321 -0.9164 4.0231 H 1 noname 0.0266 35 H11 6.4151 -2.2446 1.8180 H 1 noname 0.0266 36 H12 6.9723 -1.3699 3.2516 H 1 noname 0.0266 37 H13 5.3811 5.8146 -4.9220 H 1 noname 0.0430 38 H14 5.4948 6.6100 -3.3512 H 1 noname 0.0430 39 H15 1.9546 4.4738 -4.4629 H 1 noname 0.0430 40 H16 3.1913 4.8339 -5.6875 H 1 noname 0.0430 41 H17 4.8302 8.6104 -4.1215 H 1 noname 0.0279 42 H18 5.5985 7.9286 -5.5105 H 1 noname 0.0279 43 H19 0.8654 5.9580 -5.7859 H 1 noname 0.0279 44 H20 1.3449 7.0066 -4.4811 H 1 noname 0.0279 45 H21 1.7035 7.8262 -6.9057 H 1 noname 0.0267 46 H22 2.9197 9.0344 -5.2366 H 1 noname 0.0267 47 H23 3.9065 8.7742 -6.6655 H 1 noname 0.0267 48 H24 2.9705 6.6408 -7.0909 H 1 noname 0.0267 49 H25 3.7336 3.4983 -3.4636 H 1 noname 0.0454 50 H26 5.2119 4.4107 -3.0129 H 1 noname 0.0454 51 H27 2.7273 5.0370 -1.5420 H 1 noname 0.0586 52 H28 4.4072 5.1867 -1.0085 H 1 noname 0.0586 53 H29 1.3684 2.7803 0.9259 H 1 noname 0.0634 54 H30 2.2422 -0.9753 -0.8678 H 1 noname 0.0742 55 H31 -0.9858 1.9398 0.5134 H 1 noname 0.0739 @BOND 1 1 23 1 2 1 24 1 3 2 13 1 4 2 21 1 5 3 13 2 6 4 14 1 7 4 15 1 8 4 20 1 9 5 6 1 10 5 7 1 11 5 8 1 12 5 25 1 13 6 9 1 14 6 28 1 15 6 29 1 16 7 10 1 17 7 26 1 18 7 27 1 19 8 12 1 20 8 13 1 21 8 30 1 22 9 11 1 23 9 33 1 24 9 34 1 25 10 11 1 26 10 31 1 27 10 32 1 28 11 35 1 29 11 36 1 30 12 22 1 31 12 23 2 32 14 16 1 33 14 39 1 34 14 40 1 35 15 17 1 36 15 37 1 37 15 38 1 38 16 18 1 39 16 43 1 40 16 44 1 41 17 19 1 42 17 41 1 43 17 42 1 44 18 19 1 45 18 45 1 46 18 48 1 47 19 46 1 48 19 47 1 49 20 21 1 50 20 49 1 51 20 50 1 52 21 51 1 53 21 52 1 54 22 24 2 55 22 53 1 56 23 54 1 57 24 55 1 @SUBSTRUCTURE 1 noname 1